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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11775 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-11 14:41:25 +00:00
parent 9065c2c612
commit 1b6af8196f
11 changed files with 56 additions and 38 deletions
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src/MISC/compute_ti.cpp
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@ -127,7 +127,7 @@ void ComputeTI::init()
for (int m = 0; m < nterms; m++) {
ivar1[m] = input->variable->find(var1[m]);
ivar2[m] = input->variable->find(var2[m]);
if (ivar1[m] < 0 || ivar2 < 0)
if (ivar1[m] < 0 || ivar2[m] < 0)
error->all(FLERR,"Variable name for compute ti does not exist");
if (!input->variable->equalstyle(ivar1[m]) ||
!input->variable->equalstyle(ivar2[m]))
@ -185,7 +185,7 @@ double ComputeTI::compute_scalar()
double *eatom = pptr[m]->eatom;
if (force->newton) npair += atom->nghost;
if (force->newton_pair) npair += atom->nghost;
for (int i = 0; i < npair; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i])) eng += eatom[i];
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);